thiophanate_CONF46_gas

Title:	thiophanate_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396569
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N4O4S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
thiophanate_CONF46_gas
S	0.811818	-0.700597	2.407233
S	-3.328881	-1.910699	1.042892
O	2.843036	2.764106	-0.120965
O	-2.282750	2.644686	0.303983
O	2.780578	0.897016	-1.371583
O	-0.636661	1.401837	-0.588291
N	1.623497	-1.158166	-0.082366
N	-1.104923	-1.246414	-0.311230
N	2.146815	0.900610	0.829472
N	-2.517389	0.455207	0.324016
C	0.970327	-2.411905	-0.149963
C	-0.424189	-2.467521	-0.270344
C	1.719854	-3.575070	-0.163707
C	-1.044898	-3.703178	-0.394517
C	1.095454	-4.805705	-0.285233
C	-0.284082	-4.861744	-0.396692
C	1.553802	-0.342650	0.981669
C	-2.241931	-0.911472	0.313919
C	2.602629	1.476965	-0.326975
C	-1.710590	1.499312	-0.035772
C	3.276772	3.539077	-1.245365
C	-1.584308	3.856610	-0.002631
C	2.117659	3.956215	-2.124019
C	-1.787141	4.289044	-1.438062
H	2.794699	-3.507434	-0.059682
H	-2.117354	-3.756009	-0.494376
H	2.140897	-0.831366	-0.892411
H	-0.552140	-0.461257	-0.643844
H	1.683535	-5.713142	-0.287554
H	-0.781542	-5.817078	-0.495960
H	2.045710	1.489293	1.642330
H	-3.382248	0.675531	0.795564
H	4.023801	2.987342	-1.817418
H	3.762903	4.408042	-0.804332
H	-0.523303	3.746908	0.229047
H	-2.005302	4.589005	0.684538
H	1.379003	4.526539	-1.560811
H	2.484993	4.593052	-2.929255
H	1.623196	3.097972	-2.575350
H	-1.314855	5.260011	-1.592050
H	-1.339114	3.587543	-2.139770
H	-2.845263	4.395321	-1.675485

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.646481
S2	C18	1.646608
O3	C19	1.325507
O3	C21	1.432823
O4	C20	1.324644
O4	C22	1.431989
O5	C19	1.207979
O6	C20	1.211653
N7	C11	1.415296
N7	C17	1.342421
N7	H27	1.015221
N8	C18	1.340069
N8	C12	1.398632
N8	H28	1.016205
N9	C19	1.370154
N9	C17	1.385830
N9	H31	1.008716
N10	H32	1.009396
N10	C18	1.394199
N10	C20	1.367672
C11	C13	1.383811
C11	C12	1.400807
C12	C14	1.388361
C13	C15	1.385318
C13	H25	1.081983
C14	H26	1.078390
C14	C16	1.386045
C15	H29	1.081336
C15	C16	1.385165
C16	H30	1.081658
C21	H34	1.089006
C21	H33	1.090738
C21	C23	1.513136
C22	H35	1.091531
C22	H36	1.088963
C22	C24	1.512813
C23	H37	1.089993
C23	H38	1.090367
C23	H39	1.088473
C24	H41	1.088681
C24	H42	1.089627
C24	H40	1.090662

Total SCF energy

	Value	Units
Total Energy	-1860.83297625	Eh
Nuclear Repulsion	2524.99319886	Eh
Electronic Energy	-4385.82617512	Eh
One Electron Energy	-7574.63028449	Eh
Two Electron Energy	3188.80410937	Eh
Potential Energy	-3716.01398674	Eh
Kinetic Energy	1855.18101049	Eh
Virial Ratio	2.00304658
Dispersion correction	-0.024531388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.70681	-4.66783	1.03897
y	22.25420	-19.89507	2.35913
z	-14.36375	12.92013	-1.44362
μ [Debye]			7.50972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.83297625	Eh
Final Single Point Energy	-1860.85750764
Nuclear Repulsion	2524.99319886	Eh
Dispersion correction	-0.024531388	Eh

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